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Basic Information
CAS No.: 5285-87-0
Name: PHENYLTHIOCYANATE
Article Data: 36
Molecular Structure:
Molecular Structure of 5285-87-0 (PHENYLTHIOCYANATE)
Formula: C7H5NS
Molecular Weight: 135.189
Synonyms: Thiocyanic acid,phenyl ester;Thiocyanic acid, phenyl ester;Phenylrhodanid [German];phenylthiocyanate;Thiocyanatobenzene;Phenylrhodanid;phenylthiocarbonitrile;Phenylthiocyanat;
Density: 1.18g/cm3
Melting Point: 210-212 °C
Boiling Point: 232.5°Cat760mmHg
Flash Point: 94.4°C
Hazard Symbols: A poison by ingestion.
Safety: A poison by ingestion, intraperitoneal, and intravenous routes. When heated to decomposition it emits toxic vapors of NOx and SOx.
PSA: 49.09000
LogP: 2.25978
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Chemistry

Molecule structure of Thiocyanic acid, phenyl ester (CAS NO.5285-87-0) :

IUPAC Name: phenyl thiocyanate 
Molecular Weight: 135.1863 g/mol
Molecular Formula: C7H5NS 
Density: 1.18 g/cm3 
Boiling Point: 232.5 °C at 760 mmHg
 Flash Point: 94.4 °C
Index of Refraction: 1.605
Molar Refractivity: 39.33 cm3
Molar Volume: 114.2 cm3
Polarizability: 15.59×10-24 cm3
Surface Tension: 51.1 dyne/cm 
Enthalpy of Vaporization: 46.92 kJ/mol
Vapour Pressure: 0.0588 mmHg at 25 °C
XLogP3: 2.5
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Exact Mass: 135.01427
MonoIsotopic Mass: 135.01427
Topological Polar Surface Area: 23.8
Heavy Atom Count: 9
Complexity: 118
Canonical SMILES: C1=CC=C(C=C1)SC#N
InChI: InChI=1S/C7H5NS/c8-6-9-7-4-2-1-3-5-7/h1-5H
InChIKey of Thiocyanic acid, phenyl ester (CAS NO.5285-87-0) : YXCDJKQYFBEAOU-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

ipr-rat LDLo:40 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 16 (1966),870.
2.    

orl-mus LD50:80 mg/kg

     JJPAAZ    Japanese Journal of Pharmacology. 3 (1954),99.
3.    

ipr-mus LD50:20 mg/kg

     JJPAAZ    Japanese Journal of Pharmacology. 3 (1954),99.
4.    

scu-mus LD50:80 mg/kg

     JJPAAZ    Japanese Journal of Pharmacology. 3 (1954),99.
5.    

ivn-mus LD50:6700 µg/kg

     JJPAAZ    Japanese Journal of Pharmacology. 3 (1954),99.
6.    

ivn-rbt LDLo:40 mg/kg

     AEPPAE    Naunyn-Schmiedeberg’s Archiv fuer Experimentelle Pathologie und Pharmakologie. 150 (1930),257.

Safety Profile

A poison by ingestion, intraperitoneal, and intravenous routes. When heated to decomposition it emits toxic vapors of NOx and SOx.

Specification

 Thiocyanic acid, phenyl ester (CAS NO.5285-87-0 ) is also called 4-06-00-01536 (Beilstein Handbook Reference) ; BRN 1858906 ; Phenyl thiocyanate ; Phenylrhodanid ; Phenylrhodanid [German] ; Thiocyanatobenzene .